oxane-3-sulfonamide

• ChemBase ID: 248832
• Molecular Formular: C5H11NO3S
• Molecular Mass: 165.21074
• Monoisotopic Mass: 165.04596422
• SMILES: S(=O)(=O)(C1COCCC1)N
• Canonical SMILES: NS(=O)(=O)C1CCCOC1
• InChI: InChI=1S/C5H11NO3S/c6-10(7,8)5-2-1-3-9-4-5/h5H,1-4H2,(H2,6,7,8)
• InChIKey: OQDNRQGVYQYRSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxane-3-sulfonamide
• IUPAC Traditional name: oxane-3-sulfonamide
• Synonyms: oxane-3-sulfonamide

Database IDs

• MDL Number: MFCD19670624
• PubChem SID: 164304742
• PubChem CID: 64175010

CALCULATED PROPERTIES

• Acid pKa: 10.835687
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8122838
• LogD (pH = 7.4): -0.8124231
• Log P: -0.812282
• Molar Refractivity: 36.5692 cm^3
• Polarizability: 15.332271 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): -0.914

Product Information

• Purity: 95%